From 5be151e9589d2f64e08b200169ca995f91f33933 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Mon, 19 May 2025 14:45:48 +0200 Subject: [PATCH 1/5] update --- docs/software/sciapps/cp2k.md | 19 ++++++++++++++----- 1 file changed, 14 insertions(+), 5 deletions(-) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index 3ba29f61..1b13d00c 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -15,6 +15,20 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for [CP2K] is provided on [ALPS][platforms-on-alps] via [uenv][ref-uenv]. Please have a look at the [uenv documentation][ref-uenv] for more information about uenvs and how to use them. +??? note "CHANGELOG" + + ??? note "2025.1" + + * The `cp2k@2025.1:v1` uenv has been removed and replaced by `cp2k@2025.1:v2` + * The [DLA-Future] intrgration requires special care by the user and has therefore been moved to a separate `cp2k-dlaf` view + * There two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` + * Two new views with DLA-Future are available in `cp2k@2025.1:v2`: `cp2k-dlaf` and `develop-dlaf` + + * The default BLAS/LAPACK library on [Eiger][ref-cluster-eiger] is now [OpenBLAS] (changed from Intel oneAPI MKL, oneMKL) + * Performance on some workloads is better and on others is comparable + * Uniformity across platforms + + ## Dependencies On our systems, CP2K is built with the following dependencies: @@ -47,11 +61,6 @@ On our systems, CP2K is built with the following dependencies: On the HPC platform, `CUDA_CACHE_PATH` is set to a directory under `/dev/shm` by default. -!!! warning "BLAS/LAPACK on Eiger" - - On Eiger, the default BLAS/LAPACK library is Intel oneAPI MKL (oneMKL) until `cp2k@2024.3`. - From `cp2k@2025.1` the default BLAS/LAPACK library is [OpenBLAS]. - ## Running CP2K ### Running on the HPC platform From 9ce4d9b995749d8a369f34a298465cee44dd3227 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Mon, 19 May 2025 14:51:39 +0200 Subject: [PATCH 2/5] improve changelog --- docs/software/sciapps/cp2k.md | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index 1b13d00c..b1b366e7 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -19,14 +19,15 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for ??? note "2025.1" - * The `cp2k@2025.1:v1` uenv has been removed and replaced by `cp2k@2025.1:v2` - * The [DLA-Future] intrgration requires special care by the user and has therefore been moved to a separate `cp2k-dlaf` view - * There two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` + * The `cp2k@2025.1:v1` uenv has been removed and replaced by `cp2k@2025.1:v2` + * The [DLA-Future] intrgration required special care by the user; without it, the performance is sub-optimal + * The DLA-Future integration has been moved to a separate `cp2k-dlaf` view + * The two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` * Two new views with DLA-Future are available in `cp2k@2025.1:v2`: `cp2k-dlaf` and `develop-dlaf` * The default BLAS/LAPACK library on [Eiger][ref-cluster-eiger] is now [OpenBLAS] (changed from Intel oneAPI MKL, oneMKL) * Performance on some workloads is better and on others is comparable - * Uniformity across platforms + * Brings uniformity across platforms ## Dependencies @@ -36,7 +37,7 @@ On our systems, CP2K is built with the following dependencies: * [COSMA] * [Cray MPICH] * [DBCSR] -* [DLA-Future] +* [DLA-Future] (from `cp2k@2025.1` onwards, only in `cp2k-dlaf` view) * [dftd4] (from `cp2k@2025.1` onwards) * [ELPA] * [FFTW] @@ -424,7 +425,7 @@ See [manual.cp2k.org/CMake] for more details. ### DLA-Future -The `cp2k/2025.1` uenv provides CP2K with [DLA-Future] support enabled. +The `cp2k/2025.1:v2` uenv provides CP2K with [DLA-Future] support enabled, in the `cp2k-dlaf` view. The DLA-Future library is initialized even if you don't [explicitly ask to use it](https://manual.cp2k.org/trunk/technologies/eigensolvers/dlaf.html). This can lead to some surprising warnings and failures described below. From c772792f3d45a327930a4876e689b0e48fbf96a6 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Mon, 19 May 2025 14:53:41 +0200 Subject: [PATCH 3/5] bp --- docs/software/sciapps/cp2k.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index b1b366e7..ba15643d 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -20,14 +20,14 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for ??? note "2025.1" * The `cp2k@2025.1:v1` uenv has been removed and replaced by `cp2k@2025.1:v2` - * The [DLA-Future] intrgration required special care by the user; without it, the performance is sub-optimal - * The DLA-Future integration has been moved to a separate `cp2k-dlaf` view - * The two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` - * Two new views with DLA-Future are available in `cp2k@2025.1:v2`: `cp2k-dlaf` and `develop-dlaf` + * The [DLA-Future] intrgration required special care by the user; without it, the performance is sub-optimal + * The DLA-Future integration has been moved to a separate `cp2k-dlaf` view + * The two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` + * Two new views with DLA-Future are available in `cp2k@2025.1:v2`: `cp2k-dlaf` and `develop-dlaf` * The default BLAS/LAPACK library on [Eiger][ref-cluster-eiger] is now [OpenBLAS] (changed from Intel oneAPI MKL, oneMKL) - * Performance on some workloads is better and on others is comparable - * Brings uniformity across platforms + * Performance on some workloads is better and on others is comparable + * Brings uniformity across platforms ## Dependencies From 74d9c9640effa2db66c34276c8e3997dd64b5671 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Mon, 19 May 2025 14:54:53 +0200 Subject: [PATCH 4/5] bp --- docs/software/sciapps/cp2k.md | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index ba15643d..04975f59 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -20,14 +20,13 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for ??? note "2025.1" * The `cp2k@2025.1:v1` uenv has been removed and replaced by `cp2k@2025.1:v2` - * The [DLA-Future] intrgration required special care by the user; without it, the performance is sub-optimal - * The DLA-Future integration has been moved to a separate `cp2k-dlaf` view - * The two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` - * Two new views with DLA-Future are available in `cp2k@2025.1:v2`: `cp2k-dlaf` and `develop-dlaf` - + * The [DLA-Future] intrgration required special care by the user; without it, the performance is sub-optimal + * The DLA-Future integration has been moved to a separate `cp2k-dlaf` view + * The two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` + * Two new views with DLA-Future are available in `cp2k@2025.1:v2`: `cp2k-dlaf` and `develop-dlaf` * The default BLAS/LAPACK library on [Eiger][ref-cluster-eiger] is now [OpenBLAS] (changed from Intel oneAPI MKL, oneMKL) - * Performance on some workloads is better and on others is comparable - * Brings uniformity across platforms + * Performance on some workloads is better and on others is comparable + * Brings uniformity across platforms ## Dependencies From 640489e4c4cca997c5b25ab14009c84f9b968722 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Mon, 19 May 2025 15:54:48 +0200 Subject: [PATCH 5/5] Apply suggestions from code review Co-authored-by: Mikael Simberg --- docs/software/sciapps/cp2k.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index 04975f59..1dd51bf6 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -15,12 +15,12 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for [CP2K] is provided on [ALPS][platforms-on-alps] via [uenv][ref-uenv]. Please have a look at the [uenv documentation][ref-uenv] for more information about uenvs and how to use them. -??? note "CHANGELOG" +??? note "Changelog" ??? note "2025.1" * The `cp2k@2025.1:v1` uenv has been removed and replaced by `cp2k@2025.1:v2` - * The [DLA-Future] intrgration required special care by the user; without it, the performance is sub-optimal + * The [DLA-Future] integration required special care by the user; without it, the performance is sub-optimal * The DLA-Future integration has been moved to a separate `cp2k-dlaf` view * The two views available in `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` * Two new views with DLA-Future are available in `cp2k@2025.1:v2`: `cp2k-dlaf` and `develop-dlaf`